Dear Siesta users,
I would like to do the electronic calculation of Li2S and Na2S. So can any-body
like to share the basis set of Li and S.
One more thing, as the basis of Na is given, but it didnt include in semi-core
state. So do I need to include the semi-core states for above compound.
And in pseudopotential do I need to take core-correction and relativistic
effect or not?
Any advice is greatly helpful for me.
thanks
Bipul Rakshit
SRF DAE-BRNS
Computational Research Lab.
Barkatullah University,
Bhopal 462 026, India
Mob.: +919406540952
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